(5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one

C10H11ClN4OS — CID 135786581

IUPAC(5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2c(Cl)cnn2C)NC1=S
InChIInChI=1S/C10H11ClN4OS/c1-3-15-9(16)7(13-10(15)17)4-8-6(11)5-12-14(8)2/h4-5H,3H2,1-2H3,(H,13,17)/b7-4+
InChIKeyJJLZWXKKGHICND-QPJJXVBHSA-N
MW270.74 g/mol
LogP1.15
Rot. Bonds2

About (5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one

(5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 135786581) has the molecular formula C10H11ClN4OS and a molecular weight of 270.74 g/mol. Its IUPAC name is (5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
PubChem CID135786581
Molecular FormulaC10H11ClN4OS
Molecular Weight270.74 g/mol
Exact Mass270.03
IUPAC Name(5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2c(Cl)cnn2C)NC1=S
InChIInChI=1S/C10H11ClN4OS/c1-3-15-9(16)7(13-10(15)17)4-8-6(11)5-12-14(8)2/h4-5H,3H2,1-2H3,(H,13,17)/b7-4+
InChIKeyJJLZWXKKGHICND-QPJJXVBHSA-N
XLogP1.15
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.74
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one (CID 135786581) is (5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one is CCN1C(=O)/C(=C\c2c(Cl)cnn2C)NC1=S.
What is the InChIKey of (5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is JJLZWXKKGHICND-QPJJXVBHSA-N. The full InChI is InChI=1S/C10H11ClN4OS/c1-3-15-9(16)7(13-10(15)17)4-8-6(11)5-12-14(8)2/h4-5H,3H2,1-2H3,(H,13,17)/b7-4+.
What are the key properties of (5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 270.74 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 135786581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).